Information card for entry 4125167

Structure parameters

• Formula: C198 Cu24 N24 O168
• Calculated formula: C198 Cu24 N24 O168
• SMILES: C[OH][Cu]1234[Cu]567([OH2])[O]=C(O2)c2cc(N(=O)=O)cc(C8=[O][Cu]9%10%11([OH2])[O]=C%12c%13cc(N(=O)=O)cc(C%14=[O][Cu]%15%16%17([OH2])[O]=C%18O[Cu]%19%15([O]=C(c%15cc(C%20=[O][Cu]%21%22%23([O]=C%24c%25cc(C(=[O][Cu]9([O]=C(c9cc(C%26=[O][Cu]%27%28%29([O]=C(c%30cc(C(=[O]3)O7)cc(c%30)N(=O)=O)O[Cu]3%27([O]=C(c7cc(C%27=[O][Cu]%30%31%32([O]=C%33c%34cc(C%35=[O][Cu]%36%37%38([Cu]%39%40([OH2])([O]=C(O%37)c%37cc(N(=O)=O)cc(C%41=[O][Cu]%42%43%44([OH2])[O]=C(c%45cc(N(=O)=O)cc(C(=[O]5)O4)c%45)O[Cu]4%42([O]=C(c5cc(C(O%30)=[O][Cu]%31([O]=C(c%30cc(C%31=[O][Cu]%42%45%46([O]=C(c%47cc(C(=[O]%19)O%17)cc(c%47)N(=O)=O)O[Cu]%45([O]=C(c%17cc(C(O%29)=[O]3)cc(c%17)N(=O)=O)O%46)([OH2])([O]=C(O%42)c3cc(C%17=[O][Cu]%19%29%42([Cu]([OH2])([O]=C(c%45cc(N(=O)=O)cc(C(=[O]%39)O%38)c%45)O%19)([O]=C(c%19cc(N(=O)=O)cc%18c%19)O%42)(O%17)OC(c%17cc(C%18=[O][Cu]%19%38%39([O]=C(c%42cc(C(O%36)=[O]%40)cc(N(=O)=O)c%42)O[Cu]%36%19([O]=C(c%19cc(C(O%23)=[O][Cu]%21([O]=C(c%21cc(C%23=[O][Cu]%40%42%45([O]=C(c%46cc(C(=[O]4)O%44)cc(c%46)N(=O)=O)O[Cu]%42([O]=C(c4cc(C(O%39)=[O]%36)cc(c4)N(=O)=O)O%45)([OH2])([O]=C(O%40)c4cc(C(=[O]1)O6)cc(N(=O)=O)c4)O%23)[OH2])cc(c%21)N(=O)=O)O%22)([OH2])(O%20)O%24)cc(c%19)N(=O)=O)O%38)([OH2])O%18)[OH2])cc(c%17)N(=O)=O)=[O]%29)[OH]C)cc(N(=O)=O)c3)O%31)[OH2])cc(c%30)N(=O)=O)O%32)([OH2])(O%33)O%27)cc(N(=O)=O)c5)O%43)([OH]C)O%41)c%37)O%35)[OH]C)cc(c%34)N(=O)=O)[OH2])cc(c7)N(=O)=O)O%28)([OH2])O%26)[OH2])cc(N(=O)=O)c9)O%10)(O%12)([OH]C)O8)O%11)cc(c%25)N(=O)=O)[OH2])cc(N(=O)=O)c%15)O%16)([OH]C)O%14)c%13)c2
• Title of publication: Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for Metal-Organic Polyhedra.
• Authors of publication: Chen, Teng-Hao; Wang, Le; Trueblood, Jonathan V.; Grassian, Vicki H.; Cohen, Seth M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9646 - 9654
• a: 36.173 ± 0.007 Å
• b: 36.173 ± 0.007 Å
• c: 29.289 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 33190 ± 11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No